P LATTICE,NONEQUIV.ATOMS 6 218 P-43n MODE OF CALC=RELA unit=bohr 23.791652 23.791652 23.791652 90.000000 90.000000 90.000000 ATOM -1: X=0.09357000 Y=0.13720000 Z=0.35176000 MULT=24 ISPLIT= 8 -1: X=0.63720000 Y=0.40643000 Z=0.14824000 -1: X=0.09357000 Y=0.86280000 Z=0.64824000 -1: X=0.35176000 Y=0.09357000 Z=0.13720000 -1: X=0.90643000 Y=0.86280000 Z=0.35176000 -1: X=0.36280000 Y=0.40643000 Z=0.85176000 -1: X=0.59357000 Y=0.14824000 Z=0.36280000 -1: X=0.36280000 Y=0.59357000 Z=0.14824000 -1: X=0.90643000 Y=0.13720000 Z=0.64824000 -1: X=0.64824000 Y=0.90643000 Z=0.13720000 -1: X=0.63720000 Y=0.59357000 Z=0.85176000 -1: X=0.40643000 Y=0.85176000 Z=0.36280000 -1: X=0.35176000 Y=0.90643000 Z=0.86280000 -1: X=0.40643000 Y=0.14824000 Z=0.63720000 -1: X=0.64824000 Y=0.09357000 Z=0.86280000 -1: X=0.59357000 Y=0.85176000 Z=0.63720000 -1: X=0.14824000 Y=0.63720000 Z=0.40643000 -1: X=0.13720000 Y=0.35176000 Z=0.09357000 -1: X=0.85176000 Y=0.36280000 Z=0.40643000 -1: X=0.86280000 Y=0.64824000 Z=0.09357000 -1: X=0.14824000 Y=0.36280000 Z=0.59357000 -1: X=0.86280000 Y=0.35176000 Z=0.90643000 -1: X=0.85176000 Y=0.63720000 Z=0.59357000 -1: X=0.13720000 Y=0.64824000 Z=0.90643000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.35176000 Y=0.35176000 Z=0.35176000 MULT= 8 ISPLIT= 4 -2: X=0.85176000 Y=0.14824000 Z=0.14824000 -2: X=0.35176000 Y=0.64824000 Z=0.64824000 -2: X=0.64824000 Y=0.64824000 Z=0.35176000 -2: X=0.14824000 Y=0.14824000 Z=0.85176000 -2: X=0.14824000 Y=0.85176000 Z=0.14824000 -2: X=0.64824000 Y=0.35176000 Z=0.64824000 -2: X=0.85176000 Y=0.85176000 Z=0.85176000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -3: X=0.50000000 Y=0.25000000 Z=0.00000000 -3: X=0.75000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.75000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.25000000 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 Ti NPT= 781 R0=.000050000 RMT= 2.46 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM 4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 4: X=0.50000000 Y=0.50000000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.46 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.10780000 Y=0.38470000 Z=0.35420000 MULT=24 ISPLIT= 8 -5: X=0.88470000 Y=0.39220000 Z=0.14580000 -5: X=0.10780000 Y=0.61530000 Z=0.64580000 -5: X=0.35420000 Y=0.10780000 Z=0.38470000 -5: X=0.89220000 Y=0.61530000 Z=0.35420000 -5: X=0.11530000 Y=0.39220000 Z=0.85420000 -5: X=0.60780000 Y=0.14580000 Z=0.11530000 -5: X=0.11530000 Y=0.60780000 Z=0.14580000 -5: X=0.89220000 Y=0.38470000 Z=0.64580000 -5: X=0.64580000 Y=0.89220000 Z=0.38470000 -5: X=0.88470000 Y=0.60780000 Z=0.85420000 -5: X=0.39220000 Y=0.85420000 Z=0.11530000 -5: X=0.35420000 Y=0.89220000 Z=0.61530000 -5: X=0.39220000 Y=0.14580000 Z=0.88470000 -5: X=0.64580000 Y=0.10780000 Z=0.61530000 -5: X=0.60780000 Y=0.85420000 Z=0.88470000 -5: X=0.14580000 Y=0.88470000 Z=0.39220000 -5: X=0.38470000 Y=0.35420000 Z=0.10780000 -5: X=0.85420000 Y=0.11530000 Z=0.39220000 -5: X=0.61530000 Y=0.64580000 Z=0.10780000 -5: X=0.14580000 Y=0.11530000 Z=0.60780000 -5: X=0.61530000 Y=0.35420000 Z=0.89220000 -5: X=0.85420000 Y=0.88470000 Z=0.60780000 -5: X=0.38470000 Y=0.64580000 Z=0.89220000 P NPT= 781 R0=.000100000 RMT= 2.01 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.10910000 Y=0.10910000 Z=0.10910000 MULT= 8 ISPLIT= 4 -6: X=0.60910000 Y=0.39090000 Z=0.39090000 -6: X=0.10910000 Y=0.89090000 Z=0.89090000 -6: X=0.89090000 Y=0.89090000 Z=0.10910000 -6: X=0.39090000 Y=0.39090000 Z=0.60910000 -6: X=0.39090000 Y=0.60910000 Z=0.39090000 -6: X=0.89090000 Y=0.10910000 Z=0.89090000 -6: X=0.60910000 Y=0.60910000 Z=0.60910000 P NPT= 781 R0=.000100000 RMT= 2.01 Z: 15.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503